2-氨基-4-(4-苯氧基苯基)-1H-吡咯-3-腈 | 1199589-61-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-氨基-4-(4-苯氧基苯基)-1H-吡咯-3-腈
• 英文名称: 2-Amino-4-(4-phenoxy-phenyl)-1H-pyrrole-3-carbonitrile
• 英文别名: 2-amino-4-(4-phenoxyphenyl)-1H-pyrrole-3-carbonitrile
• CAS: 1199589-61-1
• 化学式: C₁₇H₁₃N₃O
• 分子量: 275.31
• InChiKey: BMCRLJVEFBZFJC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  74.8
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-氨基-4-(4-苯氧基苯基)-1H-吡咯-3-腈 在 氨 、 sodium ethanolate 作用下， 以 甲醇 、 乙醇 为溶剂， 反应 20.0h， 生成 5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
  参考文献：
  名称：

  Pyrrolo[2,3-d]pyrimidines containing an extended 5-substituent as potent and selective inhibitors of lck I

  摘要：

  Pyrrolo[2,3-d]pyrimidines containing a 5-(4-phenoxyphenyl) substituent are potent and selective inhibitors of lck in vitro; some compounds are selective for lck over src. Data are shown for two compounds demonstrating that they are potent and selective inhibitors of IL2 production in cells. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00441-8
• 作为产物：
  描述：

  2-溴-1-(4-苯氧基苯基)乙酮 在 sodium methylate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 37.0h， 生成 2-氨基-4-(4-苯氧基苯基)-1H-吡咯-3-腈
  参考文献：
  名称：

  Pyrrolo[2,3-d]pyrimidines containing an extended 5-substituent as potent and selective inhibitors of lck I

  摘要：

  Pyrrolo[2,3-d]pyrimidines containing a 5-(4-phenoxyphenyl) substituent are potent and selective inhibitors of lck in vitro; some compounds are selective for lck over src. Data are shown for two compounds demonstrating that they are potent and selective inhibitors of IL2 production in cells. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00441-8

文献信息

• [EN] INHIBITORS OF BRUTON'S TYROSINE KINASE<br/>[FR] INHIBITEURS DE LA TYROSINE KINASE DE BRUTON
  申请人：CENTAURUS BIOPHARMA CO LTD

  公开号：WO2014082598A1

  公开（公告）日：2014-06-05

  The invention provides novel poly-substituted 5-membered heterocyclic compounds represented by Formula (IV), or a pharmaceutically acceptable salt, solvate, metabolites, polymorph, ester, tautomer or prodrug thereof, and a composition comprising these compounds. The compounds provided can be used as selective irreversible bruton's tyrosine kinase (Btk) inhibitors and is further useful to treat inflammatory, auto immune diseases associated with aberrant B-cell proliferation such as RA (rheumatoid arthritis) and cancers. This invention also provided the preparation of a medicament using of Formula (IV), and methods of preventing or treating diseases associated with excessive Btk activity in mammals, especially humans. Formula (IV)

  该发明提供了由化学式（IV）表示的新型多取代的5-成员杂环化合物，或其药学上可接受的盐、溶剂化合物、代谢物、多形体、酯、互变异构体或前药，以及包含这些化合物的组合物。所提供的化合物可用作选择性不可逆的布鲁顿酪氨酸激酶（Btk）抑制剂，并且进一步用于治疗与异常B细胞增殖相关的炎症、自身免疫疾病，如类风湿关节炎（RA）和癌症。该发明还提供了利用化学式（IV）制备药物的方法，以及预防或治疗与哺乳动物，尤其是人类中Btk活性过高相关的疾病的方法。 化学式（IV）
• INHIBITORS OF BRUTON'S TYROSINE KINASE
  申请人：Honigberg Lee

  公开号：US20080076921A1

  公开（公告）日：2008-03-27

  Disclosed herein are compounds that form covalent bonds with Bruton's tyrosine kinase (Btk). Also described are irreversible inhibitors of Btk. Methods for the preparation of the compounds are disclosed. Also disclosed are pharmaceutical compositions that include the compounds. Methods of using the Btk inhibitors are disclosed, alone or in combination with other therapeutic agents, for the treatment of autoimmune diseases or conditions, heteroimmune diseases or conditions, cancer, including lymphoma, and inflammatory diseases or conditions.

  本文披露了与Bruton酪氨酸激酶（Btk）形成共价键的化合物。还描述了Btk的不可逆抑制剂。披露了制备这些化合物的方法。还披露了包括这些化合物的药物组合物。披露了使用Btk抑制剂的方法，单独或与其他治疗药物结合，用于治疗自身免疫疾病或状况、异体免疫疾病或状况、癌症，包括淋巴瘤，以及炎症性疾病或状况。
• [EN] PROCESS FOR THE PREPARATION OF IBRUTINIB<br/>[FR] PROCÉDÉ DE PRÉPARATION D'IBRUTINIB
  申请人：SHILPA MEDICARE LTD

  公开号：WO2017134588A1

  公开（公告）日：2017-08-10

  The present invention relates to a process for the preparation of 1-[(3R)-3 -[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl] -1-piperidinyl]-2-propen-1-one or Ibrutinib of Formula (I). The present invention further relates to a process for the preparation highly pure 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1 H-pyrazolo[3,4-d]pyrimidin-1-yl] -1-piperidinyl]-2-propen-l-one or Ibrutinib.

  本发明涉及一种制备1-[(3R)-3-[4-氨基-3-(4-苯氧基苯基)-1H-吡唑并[3,4-d]嘧啶-1-基]-1-哌啶基]-2-丙烯-1-酮或化合物Ibrutinib的方法。本发明还涉及一种制备高纯度1-[(3R)-3-[4-氨基-3-(4-苯氧基苯基)-1H-吡唑并[3,4-d]嘧啶-1-基]-1-哌啶基]-2-丙烯-1-酮或Ibrutinib的方法。
• INHIBITORS OF B LYMPHOCYTE KINASE
  申请人：Honigberg Lee

  公开号：US20120165328A1

  公开（公告）日：2012-06-28

  Described herein are irreversible kinase inhibitor compounds, methods for synthesizing such irreversible inhibitors, and methods for using such irreversible inhibitors in the treatment of diseases. Further described herein are methods, assays and systems for determining an appropriate irreversible inhibitor of a protein, including a kinase.

  本文描述了不可逆激酶抑制剂化合物的方法，合成这种不可逆抑制剂的方法，以及使用这种不可逆抑制剂治疗疾病的方法。此外，本文还描述了用于确定蛋白质（包括激酶）适当的不可逆抑制剂的方法、测定和系统。
• Inhibitors of BMX non-receptor tyrosine kinase
  申请人：Honigberg Lee

  公开号：US20120184013A1

  公开（公告）日：2012-07-19

  Described herein are irreversible kinase inhibitor compounds, methods for synthesizing such irreversible inhibitors, and methods for using such irreversible inhibitors in the treatment of diseases. Further described herein are methods, assays and systems for determining an appropriate irreversible inhibitor of a protein, including a kinase.

  本文描述了不可逆激酶抑制剂化合物，合成这种不可逆抑制剂的方法，以及使用这种不可逆抑制剂治疗疾病的方法。此外，本文还描述了确定蛋白质（包括激酶）的适当不可逆抑制剂的方法、测定和系统。